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Science Advances|April 22, 2026
Accurate density functional theory for noncovalent interactions in charged systemsHeng Zhao, Balázs D Lőrincz, Tobias Henkes, et al.Nature Communications|April 5, 2020
From quantum to continuum mechanics in the delamination of atomically-thin layers from substratesPaul Hauseux, Thanh-Tung Nguyen, Alberto Ambrosetti, et al.Chemical Science|October 13, 2023
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical propertiesLeonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, et al.Scientific Data|February 3, 2021
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic moleculesJohannes Hoja, Leonardo Medrano Sandonas, Brian G Ernst, et al.Chemical Reviews|July 7, 2021
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical SystemsJohn A Keith, Valentin Vassilev-Galindo, Bingqing Cheng, et al.Nature Chemistry|September 24, 2020
Deep-neural-network solution of the electronic Schrödinger equationJan Hermann, Zeno Schätzle, Frank NoéThe Journal of Chemical Physics|November 16, 2023
Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functionalPablo Del Mazo-Sevillano, Jan HermannScientific Reports|January 10, 2025
Machine learning in the prediction of human wellbeingEkaterina Oparina, Caspar Kaiser, Niccolò Gentile, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 16, 2023
Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental-Theoretical Joint StudyLoïc Groslambert, Yann Cornaton, Matej Ditte, et al.The Journal of Physical Chemistry Letters|June 27, 2015
Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical SpaceKatja Hansen, Franziska Biegler, Raghunathan Ramakrishnan, et al.Pageof 22